2-(2-chloroethyl)-4-fluoro-1-(5-methylhexyl)benzimidazole

C16H22ClFN2 — CID 115326562

IUPAC2-(2-chloroethyl)-4-fluoro-1-(5-methylhexyl)benzimidazole
SMILESCC(C)CCCCn1c(CCCl)nc2c(F)cccc21
InChIInChI=1S/C16H22ClFN2/c1-12(2)6-3-4-11-20-14-8-5-7-13(18)16(14)19-15(20)9-10-17/h5,7-8,12H,3-4,6,9-11H2,1-2H3
InChIKeyIFMPDJYJKRWHQT-UHFFFAOYSA-N
MW296.82 g/mol
LogP4.78
Rot. Bonds7

About 2-(2-chloroethyl)-4-fluoro-1-(5-methylhexyl)benzimidazole

2-(2-chloroethyl)-4-fluoro-1-(5-methylhexyl)benzimidazole (PubChem CID 115326562) has the molecular formula C16H22ClFN2 and a molecular weight of 296.82 g/mol. Its IUPAC name is 2-(2-chloroethyl)-4-fluoro-1-(5-methylhexyl)benzimidazole.

Molecular Properties

Compound Name2-(2-chloroethyl)-4-fluoro-1-(5-methylhexyl)benzimidazole
PubChem CID115326562
Molecular FormulaC16H22ClFN2
Molecular Weight296.82 g/mol
Exact Mass296.15
IUPAC Name2-(2-chloroethyl)-4-fluoro-1-(5-methylhexyl)benzimidazole
SMILESCC(C)CCCCn1c(CCCl)nc2c(F)cccc21
InChIInChI=1S/C16H22ClFN2/c1-12(2)6-3-4-11-20-14-8-5-7-13(18)16(14)19-15(20)9-10-17/h5,7-8,12H,3-4,6,9-11H2,1-2H3
InChIKeyIFMPDJYJKRWHQT-UHFFFAOYSA-N
XLogP4.78
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.82
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2-(2-chloroethyl)-4-fluoro-1-(4-propan-2-yloxybutyl)benzimidazole
CID 106005173
2-(1-chloroethyl)-4-fluoro-1-(5-methylhexyl)benzimidazole
CID 115326584
4-fluoro-1-(7-methyloctyl)benzimidazol-2-amine
CID 107816932
2-(2-chloroethyl)-4-fluoro-1-(3,3,3-trifluoropropyl)benzimidazole
CID 55174174
2-(2-chloroethyl)-4-fluoro-1-(2-methylsulfinylethyl)benzimidazole
CID 113480256
N-[2-[2-(2-chloroethyl)-4-fluorobenzimidazol-1-yl]ethyl]acetamide
CID 60788652
4-chloro-2-(chloromethyl)-1-(5-methylhexyl)benzimidazole
CID 104838543
2-(2-chloroethyl)-4-fluoro-1-(2-methyl-3-methylsulfanylpropyl)benzimidazole
CID 63959766
2-(chloromethyl)-4-fluoro-1-pentylbenzimidazole
CID 54920921
4-[2-[2-(2-chloroethyl)-4-fluorobenzimidazol-1-yl]ethyl]morpholine
CID 60788983
2-(2-chloroethyl)-4-fluoro-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzimidazole
CID 62118868
2-(2-chloroethyl)-4-fluoro-1-[(1-methylimidazol-2-yl)methyl]benzimidazole
CID 63295801

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloroethyl)-4-fluoro-1-(5-methylhexyl)benzimidazole?
The IUPAC name of 2-(2-chloroethyl)-4-fluoro-1-(5-methylhexyl)benzimidazole (CID 115326562) is 2-(2-chloroethyl)-4-fluoro-1-(5-methylhexyl)benzimidazole.
What is the SMILES notation for 2-(2-chloroethyl)-4-fluoro-1-(5-methylhexyl)benzimidazole?
The canonical SMILES for 2-(2-chloroethyl)-4-fluoro-1-(5-methylhexyl)benzimidazole is CC(C)CCCCn1c(CCCl)nc2c(F)cccc21.
What is the InChIKey of 2-(2-chloroethyl)-4-fluoro-1-(5-methylhexyl)benzimidazole?
The InChIKey is IFMPDJYJKRWHQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClFN2/c1-12(2)6-3-4-11-20-14-8-5-7-13(18)16(14)19-15(20)9-10-17/h5,7-8,12H,3-4,6,9-11H2,1-2H3.
What are the key properties of 2-(2-chloroethyl)-4-fluoro-1-(5-methylhexyl)benzimidazole?
2-(2-chloroethyl)-4-fluoro-1-(5-methylhexyl)benzimidazole has a molecular weight of 296.82 g/mol, XLogP of 4.78, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloroethyl)-4-fluoro-1-(5-methylhexyl)benzimidazole is sourced from PubChem (CID 115326562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).